).
From: siesta-l-requ...@uam.es on behalf of Mina
Sedighi
Sent: Monday, February 25, 2019 2:23:15 PM
To: siesta-l
Subject: [SIESTA-L] unit's physical dimensions don't match
Dear Siesta users and developers,
I am performing a CG simulation on a battery system
As the error message states:
One of your variables has unit eV but expects Ry/Bohr
This is your error: (a force is not eV, rather Ry/Bohr or its other
variants, eV/Ang)
MD.MaxForceTol 0.04 eV
Den man. 25. feb. 2019 kl. 22.01 skrev Mina Sedighi :
> Dear Siesta users and developers,
>
>
> I am
Hi there
From the comment siesta have you and looking at the fdf file it seems you have
chosen many different units. Try to convert ev to Ry and work on only one unit
Hope that helps. Good luck and let me know how that goes
El abed
Sent from my iPhone
On 26 Feb 2019, at 8:00 am, Mina Sedighi
Hi,
On 25/02/19 17:23, Mina Sedighi wrote:
Dear Siesta users and developers,
I am performing a CG simulation on a battery system. at the first of
simulation I receive the following error:
ERROR
FDF module: fdf_convfac: unit's physical dimensions don't match: eV
, Ry/Bohr
...
***
Dear Siesta users and developers,
I am performing a CG simulation on a battery system. at the first of simulation
I receive the following error:
ERROR
FDF module: fdf_convfac: unit's physical dimensions don't match: eV,
Ry/Bohr
This is my .fdf parameters:
SystemLabel
Dear Siesta users and developers,
I am performing a CG simulation on a battery system. at the first of simulation
I receive the following error:
ERROR
FDF module: fdf_convfac: unit's physical dimensions don't match: eV,
Ry/Bohr
This is my .fdf parameters:
SystemLabel
